BACHEM-ZINC02566274

MMsINC code: MMs00484298

• Type: Neutral
• Formula: C₁₄H₂₄N₄O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)C)C
• InChI: InChI=1/C14H24N4O6/c1-6(15-10(5)19)11(20)16-7(2)12(21)17-8(3)13(22)18-9(4)14(23)24/h6-9H,1-5H3,(H,15,19)(H,16,20)(H,17,21)(H,18,22)(H,23,24)/t6-,7-,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=62.4132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.368 g/mol
• logS: -1.59286
• SlogP: -1.8903
• Reactive groups: 0

Topological Properties

• Globularity: 0.0304927
• Sterimol/B1: 2.35207
• Sterimol/B2: 2.69231
• Sterimol/B3: 4.12132
• Sterimol/B4: 5.84158
• Sterimol/L: 21.1425

Surface and Volume Properties

• Accessible surface: 636.952
• Positive charged surface: 403.467
• Negative charged surface: 233.485
• Volume: 317.5
• Hydrophobic surface: 320.382
• Hydrophilic surface: 316.57

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1